Mrv1909 01052321352D          

 25 28  0  0  0  0            999 V2000
   -3.3054   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -2.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659   -1.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3370   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6069    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    0.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909   -0.3402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    2.9597    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    1.9771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    1.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -0.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  2  0  0  0  0
 17 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 15  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17414

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC2=C(Cl)C=CC(Cl)=C2C1(O)CC(=O)C1=CC=C(C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15Cl2NO3/c20-13-7-8-14(21)17-16(13)19(25,18(24)22-17)9-15(23)12-5-3-11(4-6-12)10-1-2-10/h3-8,10,25H,1-2,9H2,(H,22,24)

> <INCHI_KEY>
ZWHNLSHDLKIXOG-UHFFFAOYSA-N

> <FORMULA>
C19H15Cl2NO3

> <MOLECULAR_WEIGHT>
376.23

> <EXACT_MASS>
375.0428987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.346772883071135e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
37.34012505829108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-cyclopropylphenyl)-2-(4,7-dichloro-2,3-dihydroxy-3H-indol-3-yl)ethan-1-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.618914022333333

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.792600195362725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7829874771962397

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5315327077710257

> <JCHEM_POLAR_SURFACE_AREA>
69.89

> <JCHEM_REFRACTIVITY>
98.24219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17414

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TK216

$$$$