23582824
  -OEChem-10051722383D

 35 38  0     0  0  0  0  0  0999 V2000
   -3.0468    0.1505    1.2770 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4984   -0.6937   -2.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1782   -0.9045    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    3.1000    0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -0.9065    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -3.8926   -0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    1.0786   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580    0.3338    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    2.4784    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.4628   -0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8126    1.2266   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099   -1.1116    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4153    3.2177   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    2.6057   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.9716    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    0.5876   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    2.3447    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    0.1088   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -1.9271    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -1.6850   -1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -0.5328   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -3.2992    0.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1232   -3.0680   -1.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6125   -0.6456    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -0.6152   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275    4.2997   -0.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6343    3.2240   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    0.4293    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    0.5090   -2.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.8978    1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0763   -1.5173    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.0824   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -3.9788    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -3.5646   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9419   -1.3656   -0.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 23  2  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC(=O)\C(S1)=C\C1=CC=C2N=CC=C(C3=CC=NC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-

> <INCHI_KEY>
QDITZBLZQQZVEE-YBEGLDIGSA-N

> <FORMULA>
C18H11N3O2S

> <MOLECULAR_WEIGHT>
333.37

> <EXACT_MASS>
333.05719778

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
33.268694855668485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.4371665653333334

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.903142756550284

> <JCHEM_PKA_STRONGEST_BASIC>
4.967404455497792

> <JCHEM_POLAR_SURFACE_AREA>
71.95

> <JCHEM_REFRACTIVITY>
93.12159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-5-{[4-(pyridin-4-yl)quinolin-6-yl]methylidene}-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$