Mrv1718007041811272D          

 23 24  0  0  0  0            999 V2000
    2.4535    3.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    2.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101    0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8332   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    2.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620   -2.6016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -3.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8825   -2.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194   -1.6764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  8  2  0  0  0  0
 11  4  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  2  0  0  0  0
 12 10  1  0  0  0  0
 13  9  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18  3  1  0  0  0  0
 18  6  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20  7  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  2  0  0  0  0
 23 13  1  0  0  0  0
 23 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14203

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CCO)C1=CC=C(\N=N\C2=NC=C(S2)N(=O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N5O3S/c1-3-18(6-7-20)11-4-5-12(10(2)8-11)16-17-14-15-9-13(23-14)19(21)22/h4-5,8-9,20H,3,6-7H2,1-2H3/b17-16+

> <INCHI_KEY>
UIHYHADQHHUIOF-WUKNDPDISA-N

> <FORMULA>
C14H17N5O3S

> <MOLECULAR_WEIGHT>
335.38

> <EXACT_MASS>
335.105210601

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.65587955108887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[ethyl({3-methyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]phenyl})amino]ethan-1-ol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.116333626333334

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.42209830991065

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.579189074145198

> <JCHEM_PKA_STRONGEST_BASIC>
2.547103091757442

> <JCHEM_POLAR_SURFACE_AREA>
106.9

> <JCHEM_REFRACTIVITY>
92.05399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[ethyl({3-methyl-4-[(E)-2-(5-nitro-1,3-thiazol-2-yl)diazen-1-yl]phenyl})amino]ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14203

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Disperse Blue 106

> <SYNONYMS>
5-Nitro-2-(2-methyl-4-(N-ethyl-N-(2-hydroxyethyl)amino)phenylazo)thiazole; C.I. Disperse Blue 106; C.I. Disperse Blue 357; Disperse Blue 357

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$