54683953
  -OEChem-01172014193D

 30 32  0     0  0  0  0  0  0999 V2000
   -1.4647    4.1301    0.0226 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205   -0.7534   -1.4348 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6432   -2.7402    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491   -3.0516    0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689    0.5095   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -0.4333   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -1.7486   -0.0208 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.5083    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    0.7820    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.9375    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -1.5438    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    1.5196    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759   -1.6670    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9972    2.0972   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238    2.8403    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.1262   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -1.0816    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.4703   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109   -0.7379    1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   -0.1982    0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6059   -0.1498   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    1.3492    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0459    2.3652   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    4.1575   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978   -0.8643    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -3.3627    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    0.1380    1.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    0.2115   -1.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -2.5824   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -1.8918   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)N1C(=O)\C(=C(/O)C2=CC=CS2)C2=C1C=CC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O3S/c15-7-3-4-9-8(6-7)11(13(19)17(9)14(16)20)12(18)10-2-1-5-21-10/h1-6,18H,(H2,16,20)/b12-11-

> <INCHI_KEY>
LXIKEPCNDFVJKC-QXMHVHEDSA-N

> <FORMULA>
C14H9ClN2O3S

> <MOLECULAR_WEIGHT>
320.75

> <EXACT_MASS>
320.002241

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9933496974316908

> <JCHEM_AVERAGE_POLARIZABILITY>
30.33191946997048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-chloro-3-[hydroxy(thiophen-2-yl)methylidene]-2-oxo-2,3-dihydro-1H-indole-1-carboxamide

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.3240620623333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.855415555790769

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.825964615839479

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6924156022086443

> <JCHEM_POLAR_SURFACE_AREA>
83.63

> <JCHEM_REFRACTIVITY>
79.78009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

$$$$