Mrv0541 02231217372D          

 36 39  0  0  1  0            999 V2000
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    0.0405   -0.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8655    0.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.9115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5635    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780    1.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    3.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799    1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4049    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.9760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8809    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    1.1186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    0.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -1.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -2.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  3 18  1  0  0  0  0
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 21 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04342

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@]1(NC(=O)[C@H](C(O)=O)C2=CC=C(O)C=C2)[C@H]2OCC(CSC3=NN=NN3C)=C(N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18-,20+/m1/s1

> <INCHI_KEY>
JWCSIUVGFCSJCK-LIUKBUMOSA-N

> <FORMULA>
C20H20N6O9S

> <MOLECULAR_WEIGHT>
520.473

> <EXACT_MASS>
520.101246958

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0033430690598233

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28999174444218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetamido]-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.17177606533333378

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5275299023657887

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.810763276869573

> <JCHEM_PKA_STRONGEST_BASIC>
-1.665511338351454

> <JCHEM_POLAR_SURFACE_AREA>
206.29999999999998

> <JCHEM_REFRACTIVITY>
133.70410000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04342

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-((Carboxy(4-Hydroxyphenyl)Acetyl)Amino)-7-Methoxy-(3-((1-Methyl-1h-Tetrazol-5-Yl)Thio)Methyl)-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

$$$$