Mrv0541 02241215562D          

 25 27  0  0  0  0            999 V2000
    1.0911   -3.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6579   -2.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.8192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994   -0.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    0.1214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5770    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8994    1.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    2.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -2.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    3.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00641

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(N2C(SC1)C(NC(=O)CSC1=CC=NC=C1)C2=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)

> <INCHI_KEY>
IOFHZPVEQXTSQW-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O5S2

> <MOLECULAR_WEIGHT>
381.427

> <EXACT_MASS>
381.045311985

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9900344703899276

> <JCHEM_AVERAGE_POLARIZABILITY>
36.004728450047864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(hydroxymethyl)-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.4921860578978423

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.538918970520905

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3619042496243146

> <JCHEM_PKA_STRONGEST_BASIC>
4.993997203450486

> <JCHEM_POLAR_SURFACE_AREA>
119.83

> <JCHEM_REFRACTIVITY>
93.27919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00641

> <NAME>
Desacetylcephapirin

> <UNII>
XX90DN99PA

$$$$