Mrv1909 01172019212D          

 22 23  0  0  0  0            999 V2000
    0.3237    0.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    0.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111   -0.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3237    1.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4880    1.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876   -0.2177    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2111    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0305   -1.6549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -0.0305    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    2.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3399    2.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -0.4294    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
  5  7  1  0  0  0  0
 12 16  2  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  2  10  -1  22   1
M  END
> <DATABASE_ID>
DBSALT002922

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NC(=O)N1C(=O)\C(=C(/[O-])C2=CC=CS2)C2=CC(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O3S.Na/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);/q;+1/p-1/b12-11-;

> <INCHI_KEY>
VCSAHSDZAKGXAT-AFEZEDKISA-M

> <FORMULA>
C14H8ClN2NaO3S

> <MOLECULAR_WEIGHT>
342.73

> <EXACT_MASS>
341.9841853

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9933496974316908

> <JCHEM_AVERAGE_POLARIZABILITY>
29.92372135069249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium [(3Z)-1-carbamoyl-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene](thiophen-2-yl)methanolate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.3240620623333332

> <ALOGPS_LOGS>
-4.52

> <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>
86.46000000000001

> <JCHEM_REFRACTIVITY>
90.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002922

> <NAME>
Tenidap sodium

> <DRUG_DRUGBANK_ID>
DB13481

> <DRUG_NAME>
Tenidap

> <CAS_NUMBER>
119784-94-0

> <UNII>
DCV1328NH2

$$$$