5278690
  -OEChem-10051721173D

 37 39  0     0  0  0  0  0  0999 V2000
    3.4771   -4.2933   -0.6679 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.8454    4.2191    1.0963 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    2.2264   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9531    2.1275    0.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429   -0.6705   -2.2884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    1.0714   -0.9815 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    1.7330    0.8669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2117    2.2269   -1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -0.2287    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297   -1.0654   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    1.1529    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -0.2307   -1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2997    3.0443   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -0.7214    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -2.4390   -0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507   -2.1105    1.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080   -2.9611    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.6510    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.3694    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -0.4851    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4480   -0.0761   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -1.8275    1.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -1.4185   -1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2327   -2.2942   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564    2.8446   -1.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640    1.8865   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    3.4413    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1024    3.8814   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -0.0680    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -3.0929   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3469   -2.5435    2.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2176   -4.0378    0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    2.0464    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8829   -0.1312    2.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019    0.5807   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753   -2.4928    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571   -1.7596   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 33  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
IC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
CYYIBMGIJWXZEP-UHFFFAOYSA-N

> <FORMULA>
C17H13IN2O3S

> <MOLECULAR_WEIGHT>
452.266

> <EXACT_MASS>
451.969156402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6841081135678999

> <JCHEM_AVERAGE_POLARIZABILITY>
38.629795593274736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.394635542666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.664413726986438

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8048163202419794

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
106.14049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$