ITA
  Mrv0541 02241213472D          

 27 29  0  0  0  0            999 V2000
    1.3642    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -1.4818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707   -2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4832   -3.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -2.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4063   -0.7282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207   -1.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -0.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9366    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511   -0.1761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -2.0087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 27  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07999

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)COC(=O)C1=C2C(C(=O)N(CC(O)=O)S2(=O)=O)=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)

> <INCHI_KEY>
IXLBOIRSEDMRPI-UHFFFAOYSA-N

> <FORMULA>
C16H11NO9S

> <MOLECULAR_WEIGHT>
393.325

> <EXACT_MASS>
393.015451645

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9999044355584321

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36320911198929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(carboxymethyl)-1,3,3-trioxo-1H,2H-3lambda6-naphtho[1,2-d][1,2]thiazole-4-carbonyloxy]acetic acid

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
0.6214099166666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1024555059950485

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4998167390028643

> <JCHEM_PKA_STRONGEST_BASIC>
-7.023994749042165

> <JCHEM_POLAR_SURFACE_AREA>
155.35000000000002

> <JCHEM_REFRACTIVITY>
87.93569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID

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