948
  Mrv0541 02231215072D          

 37 40  0  0  1  0            999 V2000
    7.6202   -0.9711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617    3.5480    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -2.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -3.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7796    2.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    4.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -2.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215   -0.6381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    0.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902    1.9121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    3.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355   -1.2260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050   -1.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202   -2.3060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037   -1.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037   -2.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -1.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -3.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242   -0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2447   -0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231    3.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295   -1.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322   -1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652   -0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 15  1  0  0  0  0
  2 35  1  0  0  0  0
  3 20  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 27  2  0  0  0  0
  8 30  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 19 12  1  1  0  0  0
 12 24  1  0  0  0  0
 25 13  1  1  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 30  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  6  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 28 29  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 36  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00948

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)N1CCN(C1=O)S(C)(=O)=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1

> <INCHI_KEY>
YPBATNHYBCGSSN-VWPFQQQWSA-N

> <FORMULA>
C21H25N5O8S2

> <MOLECULAR_WEIGHT>
539.582

> <EXACT_MASS>
539.114454181

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997416812132202

> <JCHEM_AVERAGE_POLARIZABILITY>
51.50283175902622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.8415241573333339

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.387669461771736

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.485065482949791

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9403001768537065

> <JCHEM_POLAR_SURFACE_AREA>
173.5

> <JCHEM_REFRACTIVITY>
124.87790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00948

> <SECONDARY_ACCESSION_NUMBERS>
APRD01113

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mezlocillin

> <SYNONYMS>
(2S,5R,6R)-3,3-dimethyl-6-{[(2R)-2-({[3-(methylsulfonyl)-2-oxoimidazolidin-1-yl]carbonyl}amino)-2-phenylacetyl]amino}-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; 6β-{(2R)-2-[3-(methanesulfonyl)-2-oxoimidazolidine-1-carboxamido]-2-phenylacetamido}penicillanic acid; Mezlocilina; Mezlocillin; Mezlocilline; Mezlocillinum

> <SALTS>
Mezlocillin sodium; Mezlocillin sodium monohydrate

$$$$