Mrv1909 12161923102D          

 33 36  0  0  0  0            999 V2000
    1.2362    1.3151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0506    1.2432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231   -1.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7864   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -3.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5009   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2152   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -3.6251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868   -3.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    2.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    2.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006    3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    1.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2 29  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 12  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 15 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 23 16  1  0  0  0  0
 17 20  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 24 23  1  0  0  0  0
 27 24  2  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 29  1  0  0  0  0
 33  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CC)C(=S)N([H])C1=CC=C(C(=C1)C(O)=O)C1=C2C=CC(=O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H18N2O5S/c1-2-24-23(31)25-12-3-6-15(18(9-12)22(28)29)21-16-7-4-13(26)10-19(16)30-20-11-14(27)5-8-17(20)21/h3-11,26H,2H2,1H3,(H,28,29)(H2,24,25,31)

> <INCHI_KEY>
VHJFQSRUDVDTEO-UHFFFAOYSA-N

> <FORMULA>
C23H18N2O5S

> <MOLECULAR_WEIGHT>
434.464

> <EXACT_MASS>
434.093642386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7817765560097643

> <JCHEM_AVERAGE_POLARIZABILITY>
45.02218592042997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(ethylcarbamothioyl)amino]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.3875145553333326

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.445562307273872

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4589846367476533

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7707587593323257

> <JCHEM_POLAR_SURFACE_AREA>
107.89

> <JCHEM_REFRACTIVITY>
134.58849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02455

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fluoresceinylthioureido

$$$$