1603
  Mrv0541 02231215352D          

 27 29  0  0  1  0            999 V2000
    7.0379    0.3543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -1.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -2.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -1.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -0.3210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4723    2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534   -0.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    0.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2534    0.0993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5229   -0.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379   -0.9806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4215    0.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4215   -0.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903   -0.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2929   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0803    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1514    0.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 13  9  1  1  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01603

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OC)C=CC=C1OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/t11-,12+,15-/m1/s1

> <INCHI_KEY>
RJQXTJLFIWVMTO-TYNCELHUSA-N

> <FORMULA>
C17H20N2O6S

> <MOLECULAR_WEIGHT>
380.415

> <EXACT_MASS>
380.104207072

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999086625523539

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27130830684655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
0.7851700403333338

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.328155958930337

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9642956066857424

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1184138142120665

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
93.40280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01603

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Meticillin

> <SYNONYMS>
(2,6-Dimethoxyphenyl)penicillin; (2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 6-(2,6-Dimethoxybenzamido)penicillanic acid; 6β-(2,6-dimethoxybenzamido)penicillanic acid; Methicillin; Methicillinum; Methycillin; Meticilina; Meticillin; Meticillina; Meticilline; Meticillinum

> <SALTS>
Methicillin sodium

$$$$