Mrv1909 01172019192D          

 21 23  0  0  0  0            999 V2000
   -0.6899    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -1.3022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -2.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.1902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -0.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    2.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857    1.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.1974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  4  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 10  1  0  0  0  0
  6  4  1  0  0  0  0
  5  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 12  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 15  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13481

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB13481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tenidap

> <SYNONYMS>
Tenidap; Tenidapum

> <SALTS>
Tenidap sodium

$$$$