49866988
  -OEChem-12161918103D

 49 52  0     0  0  0  0  0  0999 V2000
    5.1213    1.3826   -2.3903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    0.0553   -0.2667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1969    4.7873   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    0.8670    3.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -4.6469   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -1.0386    2.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.2424   -0.2558 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7020    0.0497   -0.7823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -0.0352   -0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    1.2436   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -1.1905   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -0.0911   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.2218   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4193   -1.1566   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455   -0.1608    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    2.4930   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9209   -0.0723   -1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -2.5117   -0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    2.4046   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -0.2115    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426   -2.2846   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -0.1924   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148   -0.1227   -1.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    3.6783   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    3.6341   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -3.6487   -0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -3.6146   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.1822    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    0.3442   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1779   -0.7861    0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    0.0275    1.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -0.0324   -2.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2613    2.5724   -0.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -2.5977   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2116    2.3577   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943   -0.2686    1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2271   -2.2630   -0.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.1744   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    4.6326   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215   -4.6161   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.5668    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1442    4.5677   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4116    0.4771   -1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1140   -1.2386   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810   -1.6051    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.8463    3.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -0.6123    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    0.5058    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790    0.8181    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  2  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 25  1  0  0  0  0
  3 42  1  0  0  0  0
  4 28  1  0  0  0  0
  4 46  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7 22  1  0  0  0  0
  7 29  1  0  0  0  0
  7 41  1  0  0  0  0
  8 29  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 30 31  1  0  0  0  0
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 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHJFQSRUDVDTEO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$